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原创 Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition
skip-gram, predict the context on the basis of a word(从上下文预测词).A key assumption of the Mol2vec approach is that related functional groups and molecules are close in the generated vector space.(Mol2vec设想相似的结构在高维度表示上会接近)
2023-03-22 17:44:19 229 1
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